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QSAR-DATASET-FOR-DRUG-TARGET-CHEMBL4816

deactivated ARFF Publicly available Visibility: public Uploaded 15-07-2016 by Noureddin Sadawi
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This dataset contains QSAR data (from ChEMBL version 17) showing activity values (unit is pseudo-pCI50) of several compounds on drug target ChEMBL_ID: CHEMBL4816 (TID: 10696), and it has 1070 rows and 208 features (not including molecule IDs and class feature: molecule_id and pXC50). The features represent Molecular Descriptors which were generated from SMILES strings. Missing value imputation was applied to this dataset (By choosing the Median). Feature selection was also applied.

210 features

pXC50 (target)	numeric	185 unique values 0 missing
molecule_id (row identifier)	nominal	1070 unique values 0 missing
SsssCH	numeric	340 unique values 0 missing
CATS2D_03_AP	numeric	5 unique values 0 missing
C.008	numeric	10 unique values 0 missing
SpMax2_Bh.p.	numeric	344 unique values 0 missing
NsssCH	numeric	11 unique values 0 missing
SpMax2_Bh.v.	numeric	332 unique values 0 missing
CATS2D_06_PL	numeric	10 unique values 0 missing
SpMin1_Bh.s.	numeric	336 unique values 0 missing
SpMin6_Bh.s.	numeric	508 unique values 0 missing
SpMin5_Bh.v.	numeric	517 unique values 0 missing
C.006	numeric	11 unique values 0 missing
CATS2D_06_AP	numeric	6 unique values 0 missing
SssCH2	numeric	675 unique values 0 missing
nH	numeric	54 unique values 0 missing
CATS2D_07_PL	numeric	9 unique values 0 missing
ATSC2v	numeric	945 unique values 0 missing
SpMin2_Bh.s.	numeric	386 unique values 0 missing
CATS2D_07_AA	numeric	8 unique values 0 missing
D.Dtr05	numeric	723 unique values 0 missing
CATS2D_03_DP	numeric	3 unique values 0 missing
P_VSA_MR_7	numeric	167 unique values 0 missing
ATSC6i	numeric	817 unique values 0 missing
CATS2D_09_PL	numeric	8 unique values 0 missing
ATSC6m	numeric	1022 unique values 0 missing
SpMax2_Bh.e.	numeric	313 unique values 0 missing
N.066	numeric	8 unique values 0 missing
nRNH2	numeric	8 unique values 0 missing
D.Dtr09	numeric	580 unique values 0 missing
SpMax2_Bh.i.	numeric	310 unique values 0 missing
ATSC3m	numeric	1010 unique values 0 missing
SpMin4_Bh.e.	numeric	544 unique values 0 missing
SpMin5_Bh.s.	numeric	517 unique values 0 missing
SpMin5_Bh.m.	numeric	517 unique values 0 missing
ATSC2m	numeric	972 unique values 0 missing
SpMax4_Bh.i.	numeric	546 unique values 0 missing
N.071	numeric	3 unique values 0 missing
IC2	numeric	662 unique values 0 missing
SpMin5_Bh.e.	numeric	526 unique values 0 missing
ATSC7v	numeric	1007 unique values 0 missing
ATSC6v	numeric	1011 unique values 0 missing
SpMin4_Bh.m.	numeric	499 unique values 0 missing
SpMin7_Bh.e.	numeric	520 unique values 0 missing
SpMin5_Bh.i.	numeric	520 unique values 0 missing
ATSC3v	numeric	990 unique values 0 missing
Eta_L	numeric	928 unique values 0 missing
SpMin8_Bh.p.	numeric	530 unique values 0 missing
SpMin7_Bh.v.	numeric	530 unique values 0 missing
Eig13_EA.bo.	numeric	689 unique values 0 missing
SaaN	numeric	842 unique values 0 missing
ATS7e	numeric	805 unique values 0 missing
Eta_betaP_A	numeric	305 unique values 0 missing
nArNR2	numeric	3 unique values 0 missing
SpMax5_Bh.m.	numeric	588 unique values 0 missing
nCs	numeric	20 unique values 0 missing
SpMin4_Bh.v.	numeric	482 unique values 0 missing
ATS7i	numeric	812 unique values 0 missing
ATSC2i	numeric	717 unique values 0 missing
SpMax5_Bh.i.	numeric	550 unique values 0 missing
Eig02_AEA.bo.	numeric	469 unique values 0 missing
ATS6e	numeric	775 unique values 0 missing
nCt	numeric	4 unique values 0 missing
SpMaxA_AEA.dm.	numeric	170 unique values 0 missing
CATS2D_08_PL	numeric	7 unique values 0 missing
ATS6i	numeric	794 unique values 0 missing
SpMax7_Bh.m.	numeric	563 unique values 0 missing
SpMax8_Bh.m.	numeric	555 unique values 0 missing
ATSC1i	numeric	570 unique values 0 missing
ATSC7m	numeric	1020 unique values 0 missing
ATS7s	numeric	784 unique values 0 missing
C.011	numeric	2 unique values 0 missing
Eig02_AEA.ri.	numeric	518 unique values 0 missing
X0v	numeric	928 unique values 0 missing
ATSC8v	numeric	1005 unique values 0 missing
ATS6v	numeric	767 unique values 0 missing
ATSC8m	numeric	1015 unique values 0 missing
nPyrroles	numeric	3 unique values 0 missing
ATS8i	numeric	810 unique values 0 missing
X0sol	numeric	584 unique values 0 missing
ATS3i	numeric	713 unique values 0 missing
SpMin4_Bh.p.	numeric	506 unique values 0 missing
MW	numeric	900 unique values 0 missing
ATS8e	numeric	793 unique values 0 missing
ATS2p	numeric	649 unique values 0 missing
Eig02_EA.ri.	numeric	496 unique values 0 missing
SpMax4_Bh.m.	numeric	554 unique values 0 missing
nCrt	numeric	4 unique values 0 missing
ON1V	numeric	831 unique values 0 missing
ATS6s	numeric	742 unique values 0 missing
Si	numeric	910 unique values 0 missing
C.003	numeric	4 unique values 0 missing
XMOD	numeric	993 unique values 0 missing
Eig15_EA	numeric	637 unique values 0 missing
SM09_AEA.dm.	numeric	637 unique values 0 missing
CIC0	numeric	698 unique values 0 missing
Eta_alpha	numeric	619 unique values 0 missing
ATSC4v	numeric	1000 unique values 0 missing
SpMax4_Bh.p.	numeric	607 unique values 0 missing
ATSC4m	numeric	1022 unique values 0 missing
SpMax4_Bh.e.	numeric	577 unique values 0 missing
VvdwMG	numeric	864 unique values 0 missing
Vx	numeric	864 unique values 0 missing
GGI2	numeric	49 unique values 0 missing
ATS7v	numeric	798 unique values 0 missing
TIC2	numeric	937 unique values 0 missing
ATSC3p	numeric	981 unique values 0 missing
ATS3e	numeric	681 unique values 0 missing
X1sol	numeric	793 unique values 0 missing
ATSC5m	numeric	1032 unique values 0 missing
GGI10	numeric	270 unique values 0 missing
SpMax3_Bh.e.	numeric	432 unique values 0 missing
SpMax5_Bh.e.	numeric	559 unique values 0 missing
MATS3e	numeric	348 unique values 0 missing
ATS6p	numeric	772 unique values 0 missing
ATSC7p	numeric	1004 unique values 0 missing
C.002	numeric	16 unique values 0 missing
ATS1i	numeric	629 unique values 0 missing
Eig15_EA.bo.	numeric	705 unique values 0 missing
TIC1	numeric	957 unique values 0 missing
SpMin4_Bh.s.	numeric	538 unique values 0 missing
SpMax3_Bh.i.	numeric	419 unique values 0 missing
S1K	numeric	792 unique values 0 missing
ATS1p	numeric	617 unique values 0 missing
Eig15_EA.ed.	numeric	731 unique values 0 missing
SM10_AEA.ri.	numeric	731 unique values 0 missing
SpMax5_Bh.p.	numeric	576 unique values 0 missing
IDMT	numeric	930 unique values 0 missing
SpMin6_Bh.m.	numeric	512 unique values 0 missing
ATSC2p	numeric	926 unique values 0 missing
ATS2i	numeric	682 unique values 0 missing
ATS1e	numeric	628 unique values 0 missing
S2K	numeric	874 unique values 0 missing
X2sol	numeric	852 unique values 0 missing
SpMax4_Bh.v.	numeric	605 unique values 0 missing
Se	numeric	892 unique values 0 missing
H.052	numeric	21 unique values 0 missing
Eta_L_A	numeric	135 unique values 0 missing
H.047	numeric	31 unique values 0 missing
X1Kup	numeric	947 unique values 0 missing
ATS2e	numeric	668 unique values 0 missing
ATSC6p	numeric	1002 unique values 0 missing
GMTIV	numeric	1022 unique values 0 missing
AMR	numeric	999 unique values 0 missing
SAtot	numeric	977 unique values 0 missing
IDET	numeric	928 unique values 0 missing
ATS7p	numeric	802 unique values 0 missing
P_VSA_e_3	numeric	339 unique values 0 missing
LPRS	numeric	933 unique values 0 missing
SsNH2	numeric	393 unique values 0 missing
ON1	numeric	290 unique values 0 missing
SpMin6_Bh.i.	numeric	528 unique values 0 missing
X1v	numeric	958 unique values 0 missing
ATSC4p	numeric	996 unique values 0 missing
ATS4e	numeric	736 unique values 0 missing
ATSC1v	numeric	897 unique values 0 missing
ATS4i	numeric	741 unique values 0 missing
Sp	numeric	867 unique values 0 missing
nBT	numeric	91 unique values 0 missing
Eig11_EA.bo.	numeric	659 unique values 0 missing
Chi0_EA.ri.	numeric	988 unique values 0 missing
SpMax6_Bh.m.	numeric	599 unique values 0 missing
P_VSA_LogP_2	numeric	289 unique values 0 missing
DECC	numeric	677 unique values 0 missing
SpMax8_Bh.p.	numeric	541 unique values 0 missing
MDDD	numeric	902 unique values 0 missing
IDDM	numeric	372 unique values 0 missing
ATS1m	numeric	604 unique values 0 missing
X1MulPer	numeric	949 unique values 0 missing
SMTI	numeric	918 unique values 0 missing
SpMax5_Bh.v.	numeric	576 unique values 0 missing
IAC	numeric	860 unique values 0 missing
TIC0	numeric	860 unique values 0 missing
ATS3p	numeric	670 unique values 0 missing
ATS5p	numeric	740 unique values 0 missing
Eta_epsi	numeric	775 unique values 0 missing
SpMax3_Bh.v.	numeric	470 unique values 0 missing
CATS2D_09_DL	numeric	15 unique values 0 missing
VAR	numeric	247 unique values 0 missing
SMTIV	numeric	1009 unique values 0 missing
SaaNH	numeric	245 unique values 0 missing
NssCH2	numeric	19 unique values 0 missing
GATS1i	numeric	551 unique values 0 missing
SpMin7_Bh.s.	numeric	420 unique values 0 missing
SpMax6_Bh.e.	numeric	562 unique values 0 missing
CENT	numeric	762 unique values 0 missing
DLS_05	numeric	3 unique values 0 missing
ECC	numeric	471 unique values 0 missing
X3v	numeric	946 unique values 0 missing
X0	numeric	435 unique values 0 missing
SpMax6_Bh.i.	numeric	545 unique values 0 missing
CSI	numeric	639 unique values 0 missing
CID	numeric	505 unique values 0 missing
ATSC8p	numeric	985 unique values 0 missing
IC4	numeric	589 unique values 0 missing
Eig09_EA	numeric	581 unique values 0 missing
SM03_AEA.dm.	numeric	581 unique values 0 missing
SpMin3_Bh.p.	numeric	395 unique values 0 missing
X1	numeric	711 unique values 0 missing
SpMin3_Bh.v.	numeric	404 unique values 0 missing
SpMax7_Bh.v.	numeric	557 unique values 0 missing
BID	numeric	159 unique values 0 missing
ATSC7i	numeric	821 unique values 0 missing
PHI	numeric	866 unique values 0 missing
TIC4	numeric	752 unique values 0 missing
C.	numeric	163 unique values 0 missing
ATS4p	numeric	724 unique values 0 missing
Eta_C	numeric	1025 unique values 0 missing
LLS_01	numeric	7 unique values 0 missing
IDM	numeric	770 unique values 0 missing

Show first 100 features

62 properties

NumberOfInstances

1070

Number of instances (rows) of the dataset.

NumberOfFeatures

210

Number of attributes (columns) of the dataset.

NumberOfClasses

Number of distinct values of the target attribute (if it is nominal).

NumberOfMissingValues

Number of missing values in the dataset.

NumberOfInstancesWithMissingValues

Number of instances with at least one value missing.

NumberOfNumericFeatures

209

Number of numeric attributes.

NumberOfSymbolicFeatures

Number of nominal attributes.

ClassEntropy

Entropy of the target attribute values.

MeanNoiseToSignalRatio

An estimate of the amount of irrelevant information in the attributes regarding the class. Equals (MeanAttributeEntropy - MeanMutualInformation) divided by MeanMutualInformation.

Quartile2AttributeEntropy

Second quartile (Median) of entropy among attributes.

Dimensionality

0.2

Number of attributes divided by the number of instances.

MeanNominalAttDistinctValues

Average number of distinct values among the attributes of the nominal type.

Quartile2KurtosisOfNumericAtts

7.8

Second quartile (Median) of kurtosis among attributes of the numeric type.

EquivalentNumberOfAtts

Number of attributes needed to optimally describe the class (under the assumption of independence among attributes). Equals ClassEntropy divided by MeanMutualInformation.

MeanSkewnessOfNumericAtts

1.7

Mean skewness among attributes of the numeric type.

Quartile2MeansOfNumericAtts

3.88

Second quartile (Median) of means among attributes of the numeric type.

MajorityClassPercentage

Percentage of instances belonging to the most frequent class.

MeanStdDevOfNumericAtts

1147.2

Mean standard deviation of attributes of the numeric type.

Quartile2MutualInformation

Second quartile (Median) of mutual information between the nominal attributes and the target attribute.

MajorityClassSize

Number of instances belonging to the most frequent class.

MinAttributeEntropy

Minimal entropy among attributes.

Quartile2SkewnessOfNumericAtts

1.43

Second quartile (Median) of skewness among attributes of the numeric type.

MaxAttributeEntropy

Maximum entropy among attributes.

MinKurtosisOfNumericAtts

-0.64

Minimum kurtosis among attributes of the numeric type.

PercentageOfBinaryFeatures

Percentage of binary attributes.

Quartile2StdDevOfNumericAtts

0.78

Second quartile (Median) of standard deviation of attributes of the numeric type.

MaxKurtosisOfNumericAtts

225.14

Maximum kurtosis among attributes of the numeric type.

MinMeansOfNumericAtts

-0.61

Minimum of means among attributes of the numeric type.

PercentageOfInstancesWithMissingValues

Percentage of instances having missing values.

Quartile3AttributeEntropy

Third quartile of entropy among attributes.

MaxMeansOfNumericAtts

40432.34

Maximum of means among attributes of the numeric type.

MinMutualInformation

Minimal mutual information between the nominal attributes and the target attribute.

PercentageOfMissingValues

Percentage of missing values.

Quartile3KurtosisOfNumericAtts

22.8

Third quartile of kurtosis among attributes of the numeric type.

MaxMutualInformation

Maximum mutual information between the nominal attributes and the target attribute.

MinNominalAttDistinctValues

The minimal number of distinct values among attributes of the nominal type.

PercentageOfNumericFeatures

99.52

Percentage of numeric attributes.

Quartile3MeansOfNumericAtts

12.05

Third quartile of means among attributes of the numeric type.

MaxNominalAttDistinctValues

The maximum number of distinct values among attributes of the nominal type.

MinSkewnessOfNumericAtts

-9.69

Minimum skewness among attributes of the numeric type.

PercentageOfSymbolicFeatures

0.48

Percentage of nominal attributes.

Quartile3MutualInformation

Third quartile of mutual information between the nominal attributes and the target attribute.

MaxSkewnessOfNumericAtts

14.01

Maximum skewness among attributes of the numeric type.

MinStdDevOfNumericAtts

0.03

Minimum standard deviation of attributes of the numeric type.

Quartile1AttributeEntropy

First quartile of entropy among attributes.

Quartile3SkewnessOfNumericAtts

3.37

Third quartile of skewness among attributes of the numeric type.

MaxStdDevOfNumericAtts

79559.65

Maximum standard deviation of attributes of the numeric type.

MinorityClassPercentage

Percentage of instances belonging to the least frequent class.

Quartile1KurtosisOfNumericAtts

1.8

First quartile of kurtosis among attributes of the numeric type.

Quartile3StdDevOfNumericAtts

5.19

Third quartile of standard deviation of attributes of the numeric type.

MeanAttributeEntropy

Average entropy of the attributes.

MinorityClassSize

Number of instances belonging to the least frequent class.

Quartile1MeansOfNumericAtts

1.26

First quartile of means among attributes of the numeric type.

StdvNominalAttDistinctValues

Standard deviation of the number of distinct values among attributes of the nominal type.

MeanKurtosisOfNumericAtts

19.93

Mean kurtosis among attributes of the numeric type.

NumberOfBinaryFeatures

Number of binary attributes.

Quartile1MutualInformation

First quartile of mutual information between the nominal attributes and the target attribute.

MeanMeansOfNumericAtts

546.57

Mean of means among attributes of the numeric type.

Quartile1SkewnessOfNumericAtts

-0.65

First quartile of skewness among attributes of the numeric type.

AutoCorrelation

0.48

Average class difference between consecutive instances.

MeanMutualInformation

Average mutual information between the nominal attributes and the target attribute.

Quartile1StdDevOfNumericAtts

0.27

First quartile of standard deviation of attributes of the numeric type.

Show all 62 properties